Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

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Authors: Kotsias, Panagiotis-Christos; Arús-Pous, Josep; Chen, Hongming; Engkvist, Ola; Tyrchan, Christian; Bjerrum, Esben Jannik

Journal title: Nature Machine Intelligence

Journal number: 126

Journal publisher: American Chemical Society

Published year: 2019

DOI identifier: 10.26434/chemrxiv.9860906.v2